MMsINC Database Search


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MMsINC code: MMs03506238

Type: Ionized
Formula: C₂₁H₂₃O₅-

SMILES:

O1c2c(-c3c(ccc(c3)C(=O)[O-])C1(C)C)c(O)cc(c2)CCCC(O)C

InChI:

InChI=1/C21H24O5/c1-12(22)5-4-6-13-9-17(23)19-15-11-14(20(24)25)7-8-16(15)21(2,3)26-18(19)10-13/h7-12,22-23H,4-6H2,1-3H3,(H,24,25)/p-1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6721 kcal/mol

Physical Properties
Molecular Weight: 355.41 g/mol	logS: -5.38305	SlogP: 3.06517	Reactive groups: 0

Topological Properties
Globularity: 0.0499623	Sterimol/B1: 3.37855	Sterimol/B2: 4.04483	Sterimol/B3: 5.07559
Sterimol/B4: 5.9125	Sterimol/L: 18.6776

Surface and Volume Properties
Accessible surface: 619.293	Positive charged surface: 385.777	Negative charged surface: 227.865	Volume: 343.25
Hydrophobic surface: 395.746	Hydrophilic surface: 223.547

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs03506237
PUBCHEM-ZINC06036406